MMsINC Database Search


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MMsINC code: MMs00484006

Type: Neutral
Formula: C₁₅H₂₀N₂O₅

SMILES:

o1cccc1\C=C\C(=O)NCC(=O)NC(CC(C)C)C(O)=O

InChI:

InChI=1/C15H20N2O5/c1-10(2)8-12(15(20)21)17-14(19)9-16-13(18)6-5-11-4-3-7-22-11/h3-7,10,12H,8-9H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/b6-5+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7058 kcal/mol

Physical Properties
Molecular Weight: 308.334 g/mol	logS: -3.51623	SlogP: 1.0245	Reactive groups: 0

Topological Properties
Globularity: 0.0528347	Sterimol/B1: 2.48073	Sterimol/B2: 3.42348	Sterimol/B3: 3.99742
Sterimol/B4: 7.4059	Sterimol/L: 19.059

Surface and Volume Properties
Accessible surface: 592.913	Positive charged surface: 345.782	Negative charged surface: 247.131	Volume: 293.25
Hydrophobic surface: 368.968	Hydrophilic surface: 223.945

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00484007
BACHEM-ZINC02560893